Mrv0541 03181512282D          

 14 15  0  0  0  0            999 V2000
   -2.1429    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.9358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5  7  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006314

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=CC(Cl)=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8,14H

> <INCHI_KEY>
LMUKIFZFZRTUIY-UHFFFAOYSA-N

> <FORMULA>
C12H9ClO

> <MOLECULAR_WEIGHT>
204.65

> <EXACT_MASS>
204.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.15038560117293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-phenylphenol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.9209505326666663

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.471863822333075

> <JCHEM_PKA_STRONGEST_BASIC>
-6.405194769677933

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
57.9799

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-phenylphenol

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB24197

> <GENERIC_NAME>
L-histidinol-phosphate

$$$$